3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid

C26H30O3S — CID 66896797

IUPAC3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESCCCOc1c(-c2cccc3sc(C=CC(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H30O3S/c1-6-12-29-26-21(17(4)5)13-18(16(2)3)14-23(26)20-8-7-9-24-22(20)15-19(30-24)10-11-25(27)28/h7-11,13-17H,6,12H2,1-5H3,(H,27,28)
InChIKeyZCFZPZYSYIUEMA-UHFFFAOYSA-N
MW422.59 g/mol
LogP7.70
Rot. Bonds8

About 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid

3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid (PubChem CID 66896797) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid
PubChem CID66896797
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Name3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid
SMILESCCCOc1c(-c2cccc3sc(C=CC(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H30O3S/c1-6-12-29-26-21(17(4)5)13-18(16(2)3)14-23(26)20-8-7-9-24-22(20)15-19(30-24)10-11-25(27)28/h7-11,13-17H,6,12H2,1-5H3,(H,27,28)
InChIKeyZCFZPZYSYIUEMA-UHFFFAOYSA-N
XLogP7.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid (CID 66896797) is 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid is CCCOc1c(-c2cccc3sc(C=CC(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZCFZPZYSYIUEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3S/c1-6-12-29-26-21(17(4)5)13-18(16(2)3)14-23(26)20-8-7-9-24-22(20)15-19(30-24)10-11-25(27)28/h7-11,13-17H,6,12H2,1-5H3,(H,27,28).
What are the key properties of 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid?
3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid has a molecular weight of 422.59 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 66896797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).